(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide

C29H36F3N3O6 — CID 5278986

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCOC[C@H](C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C29H36F3N3O6/c1-16(14-41-5)33-26(39)24-28(3,4)29(31,32)15-35(24)27(40)23(37)21(13-18-8-6-9-19(30)12-18)34-25(38)20-10-7-11-22(36)17(20)2/h6-12,16,21,23-24,36-37H,13-15H2,1-5H3,(H,33,39)(H,34,38)/t16-,21-,23-,24+/m0/s1
InChIKeyRNLAXNBOAYTKIL-AYTJWNHJSA-N
MW579.62 g/mol
LogP2.57
Rot. Bonds10

About (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 5278986) has the molecular formula C29H36F3N3O6 and a molecular weight of 579.62 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide
PubChem CID5278986
Molecular FormulaC29H36F3N3O6
Molecular Weight579.62 g/mol
Exact Mass579.26
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCOC[C@H](C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C29H36F3N3O6/c1-16(14-41-5)33-26(39)24-28(3,4)29(31,32)15-35(24)27(40)23(37)21(13-18-8-6-9-19(30)12-18)34-25(38)20-10-7-11-22(36)17(20)2/h6-12,16,21,23-24,36-37H,13-15H2,1-5H3,(H,33,39)(H,34,38)/t16-,21-,23-,24+/m0/s1
InChIKeyRNLAXNBOAYTKIL-AYTJWNHJSA-N
XLogP2.57
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 5278986) is (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide is COC[C@H](C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide?
The InChIKey is RNLAXNBOAYTKIL-AYTJWNHJSA-N. The full InChI is InChI=1S/C29H36F3N3O6/c1-16(14-41-5)33-26(39)24-28(3,4)29(31,32)15-35(24)27(40)23(37)21(13-18-8-6-9-19(30)12-18)34-25(38)20-10-7-11-22(36)17(20)2/h6-12,16,21,23-24,36-37H,13-15H2,1-5H3,(H,33,39)(H,34,38)/t16-,21-,23-,24+/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 579.62 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5278986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).